-
8
-
-
37549050308
-
-
Ph.D. thesis, The City University of New York (Hunter College), New York
-
Roberts G-ML (1990) Ph.D. thesis, The City University of New York (Hunter College), New York
-
(1990)
-
-
Roberts, G.-M.L.1
-
9
-
-
0012252127
-
-
Schmid ED, Schneider FW, Siebert F (eds), Spectroscopy of biological molecules new advances Freiburg, West Germany Wiley, New York
-
Roberts G-ML, Diem M (1987) In: Schmid ED, Schneider FW, Siebert F (eds) Spectroscopy of biological molecules new advances. Proceedings of the Second European conference of the spectroscopy of biological molecules, Freiburg, West Germany, 1988. Wiley, New York pp 77-79
-
(1987)
Proceedings of the Second European Conference of the Spectroscopy of Biological Molecules
, pp. 77-79
-
-
Roberts, G.-M.L.1
Diem, M.2
-
11
-
-
0001092872
-
-
Maxfield FR, Leach SJ, Stimson ER, Powers SP and Scheraga HA (1979). Biopolymers 18: 2507
-
(1979)
Biopolymers
, vol.18
, pp. 2507
-
-
Maxfield, F.R.1
Leach, S.J.2
Stimson, E.R.3
Powers, S.P.4
Scheraga, H.A.5
-
18
-
-
0342546152
-
-
Avignon M, Huong PV, Lascombe J, Marraud M and Neel J (1969). Biopolymers 8: 69
-
(1969)
Biopolymers
, vol.8
, pp. 69
-
-
Avignon, M.1
Huong, P.V.2
Lascombe, J.3
Marraud, M.4
Neel, J.5
-
19
-
-
0006398675
-
-
Mizushima S-I, Shimanouchi T, Tsuboi M, Sugita T, Kurosaki K, Mataga N and Souda R (1952). J Am Chem Soc 74: 4639
-
(1952)
J Am Chem Soc
, vol.74
, pp. 4639
-
-
Mizushima, S.-I.1
Shimanouchi, T.2
Tsuboi, M.3
Sugita, T.4
Kurosaki, K.5
Mataga, N.6
Souda, R.7
-
23
-
-
0006279673
-
-
Deng Z, Polavarapu PL, Ford SJ, Hecht L, Barron LD, Ewig CS and Jalkanen KJ (1996). J Phys Chem 100: 2025
-
(1996)
J Phys Chem
, vol.100
, pp. 2025
-
-
Deng, Z.1
Polavarapu, P.L.2
Ford, S.J.3
Hecht, L.4
Barron, L.D.5
Ewig, C.S.6
Jalkanen, K.J.7
-
25
-
-
0033466066
-
-
Bohr HG, Jalkanen KJ, Frimand K, Elstner M and Suhai S (1999). Chem Phys 246: 13
-
(1999)
Chem Phys
, vol.246
, pp. 13
-
-
Bohr, H.G.1
Jalkanen, K.J.2
Frimand, K.3
Elstner, M.4
Suhai, S.5
-
26
-
-
0035313507
-
-
Jalkanen KJ, Nieminen RM, Frimand K, Bohr J, Bohr H, Wade RC, Tajkhorshid E and Suhai S (2001). Chem Phys 265: 125
-
(2001)
Chem Phys
, vol.265
, pp. 125
-
-
Jalkanen, K.J.1
Nieminen, R.M.2
Frimand, K.3
Bohr, J.4
Bohr, H.5
Wade, R.C.6
Tajkhorshid, E.7
Suhai, S.8
-
27
-
-
0033482851
-
-
Knapp-Mohammady M, Jalkanen KJ, Nardi F, Wade RC and Suhai S (1999). Chem Phys 240: 63
-
(1999)
Chem Phys
, vol.240
, pp. 63
-
-
Knapp-Mohammady, M.1
Jalkanen, K.J.2
Nardi, F.3
Wade, R.C.4
Suhai, S.5
-
31
-
-
37549009197
-
-
doi:10.1007/s00214-007-0276-8
-
Deplazes E, van Bronswijk B, Zhu F, Barron LD, Ma S, Nafie LA, Jalkanen KJ (2007) Theor Chem Acc doi:10.1007/s00214-007-0276-8
-
(2007)
Theor Chem Acc
-
-
Deplazes, E.1
Van Bronswijk, B.2
Zhu, F.3
Barron, L.D.4
Ma, S.5
Nafie, L.A.6
Jalkanen, K.J.7
-
32
-
-
0035418713
-
-
Bohr H, Frimand K, Jalkanen KJ, Nieminen RM and Suhai S (2001). Phys Rev E 64: 021905
-
(2001)
Phys Rev e
, vol.64
, pp. 021905
-
-
Bohr, H.1
Frimand, K.2
Jalkanen, K.J.3
Nieminen, R.M.4
Suhai, S.5
-
46
-
-
33645106110
-
-
Jalkanen KJ, Jürgensen VW, Claussen A, Jensen GM, Rahim A, Wade RC, Nardi F, Jung C, Nieminen RM, Degtyarenko IM, Herrmann F, Knapp-Mohammady M, Niehaus T, Frimand K and Suhai S (2006). Int J Quantum Chem 106: 1160
-
(2006)
Int J Quantum Chem
, vol.106
, pp. 1160
-
-
Jalkanen, K.J.1
Jürgensen, V.W.2
Claussen, A.3
Jensen, G.M.4
Rahim, A.5
Wade, R.C.6
Nardi, F.7
Jung, C.8
Nieminen, R.M.9
Degtyarenko, I.M.10
Herrmann, F.11
Knapp-Mohammady, M.12
Niehaus, T.13
Frimand, K.14
Suhai, S.15
-
47
-
-
77954214663
-
The calculation of NMR and ESR spectroscopy parameters using density functional theory
-
Seminario JM, Politzer P (eds) Elsevier Science B.V.
-
Malkin VG, Malkina OL, Eriksson LA, Salahub DR (1995) The calculation of NMR and ESR spectroscopy parameters using density functional theory. In: Seminario JM, Politzer P (eds) Modern density functional theory: a tool for chemistry, vol 2. Elsevier Science B.V., pp 273-347
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry
, vol.2
, pp. 273-347
-
-
Malkin, V.G.1
Malkina, O.L.2
Eriksson, L.A.3
Salahub, D.R.4
-
48
-
-
0037426871
-
-
Eker F, Cao X, Nafie L, Huang Q and Schweitzer-Stenner R (2-3). J Phys Chem B 107: 358
-
J Phys Chem B
, vol.107
, pp. 358
-
-
Eker, F.1
Cao, X.2
Nafie, L.3
Huang, Q.4
Schweitzer-Stenner, R.5
-
49
-
-
37549049135
-
-
Motta A, Reches M, Pappalardo L, Andreotti G and Gazit E (2005). Biochemistry 44: 14178
-
(2005)
Biochemistry
, vol.44
, pp. 14178
-
-
Motta, A.1
Reches, M.2
Pappalardo, L.3
Andreotti, G.4
Gazit, E.5
-
50
-
-
20844459075
-
-
Nilsson A, Ogasawara H, Cavalleri M, Nordlund D, Nyberg M, Wernet Ph and Pettersson LGM (2005). J Chem Phys 122: 154505
-
(2005)
J Chem Phys
, vol.122
, pp. 154505
-
-
Nilsson, A.1
Ogasawara, H.2
Cavalleri, M.3
Nordlund, D.4
Nyberg, M.5
Ph, W.6
Pettersson, L.G.M.7
-
54
-
-
31644443201
-
-
Zhu F, Issacs NW, Hecht L, Tranter GE and Barron LD (2006). Chirality 18: 103
-
(2006)
Chirality
, vol.18
, pp. 103
-
-
Zhu, F.1
Issacs, N.W.2
Hecht, L.3
Tranter, G.E.4
Barron, L.D.5
-
81
-
-
0004479272
-
-
Maple JR, Hwang M-J, Jalkanen KJ, Stockfisch TP and Hagler AT (1998). J Comp Chem 19: 430
-
(1998)
J Comp Chem
, vol.19
, pp. 430
-
-
Maple, J.R.1
Hwang, M.-J.2
Jalkanen, K.J.3
Stockfisch, T.P.4
Hagler, A.T.5
-
92
-
-
34047190981
-
-
Salek P, Høst S, Thøgersen L, Jørgensen P, Manninen P, Olsen J, Jansik B, Reine S, Pawlowski F, Tellgren E, Helgaker T and Coriani S (2007). J Chem Phys 126: 114110
-
(2007)
J Chem Phys
, vol.126
, pp. 114110
-
-
Salek, P.1
Høst, S.2
Thøgersen, L.3
Jørgensen, P.4
Manninen, P.5
Olsen, J.6
Jansik, B.7
Reine, S.8
Pawlowski, F.9
Tellgren, E.10
Helgaker, T.11
Coriani, S.12
-
93
-
-
20644438873
-
-
te Velde G, Bickelhaupt FM, Baerends EJ, Guerra CF, van Gisbergen SJA, Snijders JG and Ziegler T (2001). J Comp Chem 22: 931
-
(2001)
J Comp Chem
, vol.22
, pp. 931
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Guerra, C.F.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
103
-
-
0001636646
-
-
Stephens PJ, Jalkanen KJ, Amos RD, Lazzeretti P and Zanasi R (1990). J Phys Chem 94: 1811
-
(1990)
J Phys Chem
, vol.94
, pp. 1811
-
-
Stephens, P.J.1
Jalkanen, K.J.2
Amos, R.D.3
Lazzeretti, P.4
Zanasi, R.5
-
105
-
-
0012936955
-
Vibrational circular dichroism
-
Wiley Chichester
-
Nafie LA, Dukor RK and Freedman TB (2002). Vibrational circular dichroism. In: Chalmers, JM and Griffiths, PR (eds) Handbook of vibrational spectroscopy, pp 731-744. Wiley, Chichester
-
(2002)
Handbook of Vibrational Spectroscopy
, pp. 731-744
-
-
Nafie, L.A.1
Dukor, R.K.2
Freedman, T.B.3
Chalmers, J.M.4
Griffiths, P.R.5
-
112
-
-
0000938321
-
-
Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ and Stephens PJ (1995). J Phys Chem 99: 14918
-
(1995)
J Phys Chem
, vol.99
, pp. 14918
-
-
Bak, K.L.1
Devlin, F.J.2
Ashvar, C.S.3
Taylor, P.R.4
Frisch, M.J.5
Stephens, P.J.6
-
113
-
-
36449006877
-
-
Bak KL, Jørgensen P, Helgaker T, Ruud K and Jensen HJAa (1994). J Chem Phys 100: 6621
-
(1994)
J Chem Phys
, vol.100
, pp. 6621
-
-
Bak, K.L.1
Jørgensen, P.2
Helgaker, T.3
Ruud, K.4
Hjaa, J.5
-
114
-
-
0000397705
-
-
Bak KL, Jørgensen P, Helgaker T, Ruud K and Jensen HJAa (1993). J Chem Phys 98: 8873
-
(1993)
J Chem Phys
, vol.98
, pp. 8873
-
-
Bak, K.L.1
Jørgensen, P.2
Helgaker, T.3
Ruud, K.4
Hjaa, J.5
-
120
-
-
36549098247
-
-
Frish MJ, Yamaguchi Y, Gaw JF, Schaefer III HF and Binkley JS (1986). J Chem Phys 84: 531
-
(1986)
J Chem Phys
, vol.84
, pp. 531
-
-
Frish, M.J.1
Yamaguchi, Y.2
Gaw, J.F.3
Schaefer Iii, H.F.4
Binkley, J.S.5
-
132
-
-
37049084452
-
-
Helgaker T, Ruud K, Bak KL, Jørgensen P and Olsen J (1994). Faraday Discuss 99: 165
-
(1994)
Faraday Discuss
, vol.99
, pp. 165
-
-
Helgaker, T.1
Ruud, K.2
Bak, K.L.3
Jørgensen, P.4
Olsen, J.5
-
141
-
-
0042587606
-
-
Barron LD, Ford SJ, Bell AF, Wilson G, Hecht L and Cooper A (1994). Faraday Discuss 99: 217
-
(1994)
Faraday Discuss
, vol.99
, pp. 217
-
-
Barron, L.D.1
Ford, S.J.2
Bell, A.F.3
Wilson, G.4
Hecht, L.5
Cooper, A.6
-
142
-
-
0000228284
-
-
Yu G-S, Freedman TB, Nafie LA, Deng T and Polavarapu PL (1995). J Phys Chem 99: 835
-
(1995)
J Phys Chem
, vol.99
, pp. 835
-
-
Yu, G.-S.1
Freedman, T.B.2
Nafie, L.A.3
Deng, T.4
Polavarapu, P.L.5
-
144
-
-
33746887372
-
-
Marinica DC, Grégoire G, Desfrançois C, Schermann JP, Borgis D and Gaigeot MP (2006). J Phys Chem A 110: 8802
-
(2006)
J Phys Chem A
, vol.110
, pp. 8802
-
-
Marinica, D.C.1
Grégoire, G.2
Desfrançois, C.3
Schermann, J.P.4
Borgis, D.5
Gaigeot, M.P.6
-
151
-
-
0003127344
-
Vibrational optical activity of pharmaceuticals and biomolecules
-
Wiley Hoboken
-
Dukor RK and Nafie LA (2000). Vibrational optical activity of pharmaceuticals and biomolecules. In: Meyers, RA (eds) Encyclopedia of analytical chemistry, pp 662-676. Wiley, Hoboken
-
(2000)
Encyclopedia of Analytical Chemistry
, pp. 662-676
-
-
Dukor, R.K.1
Nafie, L.A.2
Meyers, R.A.3
-
153
-
-
33746888239
-
-
Fristrup P, Lassen PR, Johannessen C, Tanner D, Norrby P-O, Jalkanen KJ and Hemmingsen L (2006). J Phys Chem A 110: 9123
-
(2006)
J Phys Chem A
, vol.110
, pp. 9123
-
-
Fristrup, P.1
Lassen, P.R.2
Johannessen, C.3
Tanner, D.4
Norrby, P.-O.5
Jalkanen, K.J.6
Hemmingsen, L.7
-
156
-
-
37548999936
-
-
this issue
-
Jalkanen KJ, Lassen PR, Hemmingsen L, Rodarte A, Degtyarenko IM, Nieminen RM, Christensen SB, Knapp-Mohammady M, Suhai S, Gale JD (2007) Theor Chem Account (this issue)
-
(2007)
Theor Chem Account
-
-
Jalkanen, K.J.1
Lassen, P.R.2
Hemmingsen, L.3
Rodarte, A.4
Degtyarenko, I.M.5
Nieminen, R.M.6
Christensen, S.B.7
Knapp-Mohammady, M.8
Suhai, S.9
Gale, J.D.10
-
161
-
-
37548999936
-
-
this issue
-
Jalkanen KJ, Gale JD, Jalkanen GJ, McIntosh D, El Azhary A, Keiderling TA, Jensen GM (2007) Theor Chem Account (this issue)
-
(2007)
Theor Chem Account
-
-
Jalkanen, K.J.1
Gale, J.D.2
Jalkanen, G.J.3
McIntosh, D.4
El Azhary, A.5
Keiderling, T.A.6
Jensen, G.M.7
-
166
-
-
2742613523
-
-
Wüthrich K, Billeter M, Güntert P, Luginhühl P, Riek R and Wider G (1996). Faraday Discuss 103: 245
-
(1996)
Faraday Discuss
, vol.103
, pp. 245
-
-
Wüthrich, K.1
Billeter, M.2
Güntert, P.3
Luginhühl, P.4
Riek, R.5
Wider, G.6
-
172
-
-
0030700313
-
-
Langenbacher T, Zhao X, Bieser G, Heelis PF, Sancar A and Michel-Beyerle ME (1997). J Am Chem Soc 119: 10532
-
(1997)
J Am Chem Soc
, vol.119
, pp. 10532
-
-
Langenbacher, T.1
Zhao, X.2
Bieser, G.3
Heelis, P.F.4
Sancar, A.5
Michel-Beyerle, M.E.6
-
173
-
-
0027439741
-
-
Todo T, Takemori H, Ryo H, Ihara M, Matsunaga T, Nikaido O, Sato K and Normura T (1993). Naure 361: 371
-
(1993)
Naure
, vol.361
, pp. 371
-
-
Todo, T.1
Takemori, H.2
Ryo, H.3
Ihara, M.4
Matsunaga, T.5
Nikaido, O.6
Sato, K.7
Normura, T.8
-
180
-
-
37549036436
-
-
doi:10.1007/s00214-007-0267-9
-
Nafie LA (2007) Theor Chem Acc doi:10.1007/s00214-007-0267-9
-
(2007)
Theor Chem Acc
-
-
Nafie, L.A.1
|